pyrisoxazole_RS_CONF18_gas

Title:	pyrisoxazole_RS_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212777
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H17ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
pyrisoxazole_RS_CONF18_gas
Cl	-4.876020	-1.940656	-1.028889
O	1.812695	-1.636440	-0.361218
N	1.903402	-0.254630	-0.671783
N	2.206140	4.168715	0.912453
C	2.178096	0.384930	0.626506
C	1.203886	-0.409772	1.529705
C	0.890061	-1.673017	0.695367
C	1.775726	1.840829	0.503968
C	3.615254	0.190953	1.113593
C	-0.547583	-1.726759	0.229413
C	2.896788	-0.097373	-1.701531
C	0.574066	2.180317	-0.116218
C	2.545254	2.887793	0.995735
C	-0.896476	-1.689835	-1.114023
C	-1.561855	-1.841339	1.175270
C	0.211324	3.509897	-0.209901
C	-2.226166	-1.751307	-1.504702
C	-2.892995	-1.909577	0.801205
C	1.063811	4.469206	0.320728
C	-3.218187	-1.860730	-0.545306
H	1.672718	-0.654351	2.483343
H	0.300910	0.157689	1.749730
H	1.109486	-2.584241	1.259143
H	3.883390	-0.865485	1.085123
H	3.725925	0.525293	2.145292
H	4.340762	0.737366	0.510184
H	2.532975	-0.545300	-2.625560
H	3.870384	-0.539157	-1.462455
H	3.029157	0.969405	-1.879468
H	-0.061259	1.404101	-0.523945
H	3.490924	2.695332	1.489187
H	-0.129690	-1.613367	-1.871612
H	-1.315552	-1.881431	2.230769
H	-0.714382	3.802828	-0.686256
H	-2.487359	-1.717522	-2.553726
H	-3.669684	-2.002179	1.547782
H	0.811754	5.522590	0.263654

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.728772
O2	N3	1.419182
O2	C7	1.403198
N3	C5	1.473108
N3	C11	1.439419
N4	C13	1.327665
N4	C19	1.321117
C5	C6	1.548033
C5	C9	1.529805
C5	C8	1.515440
C6	C7	1.546090
C6	H21	1.090435
C6	H22	1.088939
C7	C10	1.512224
C7	H23	1.093764
C8	C12	1.394227
C8	C13	1.389295
C9	H26	1.090427
C9	H24	1.090307
C9	H25	1.090153
C10	C15	1.391590
C10	C14	1.388492
C11	H28	1.095545
C11	H29	1.089586
C11	H27	1.089416
C12	C16	1.381355
C12	H30	1.082770
C13	H31	1.083895
C14	C17	1.387258
C14	H32	1.080624
C15	C18	1.384382
C15	H33	1.084597
C16	C19	1.388731
C16	H34	1.081506
C17	C20	1.384384
C17	H35	1.081580
C18	C20	1.386084
C18	H36	1.081295
C19	H37	1.084623

Total SCF energy

	Value	Units
Total Energy	-1264.87155975	Eh
Nuclear Repulsion	1650.30821175	Eh
Electronic Energy	-2915.17977150	Eh
One Electron Energy	-5005.55971316	Eh
Two Electron Energy	2090.37994165	Eh
Potential Energy	-2525.55113686	Eh
Kinetic Energy	1260.67957710	Eh
Virial Ratio	2.00332518
Dispersion correction	-0.019426779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.64074	-25.19941	0.44133
y	6.13932	-6.46597	-0.32665
z	4.44762	-4.20705	0.24057
μ [Debye]			1.52369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.87155975	Eh
Final Single Point Energy	-1264.89098653
Nuclear Repulsion	1650.30821175	Eh
Dispersion correction	-0.019426779	Eh

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